N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide

C18H10ClF4N3O3 — CID 90395923

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1)c1ccnn1C(F)F
InChIInChI=1S/C18H10ClF4N3O3/c19-12-8-15-14(28-18(22,23)29-15)7-11(12)9-1-3-10(4-2-9)25-16(27)13-5-6-24-26(13)17(20)21/h1-8,17H,(H,25,27)
InChIKeyJVTDFRMCEHNKGJ-UHFFFAOYSA-N
MW427.74 g/mol
LogP5.17
Rot. Bonds4

About N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 90395923) has the molecular formula C18H10ClF4N3O3 and a molecular weight of 427.74 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID90395923
Molecular FormulaC18H10ClF4N3O3
Molecular Weight427.74 g/mol
Exact Mass427.03
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1)c1ccnn1C(F)F
InChIInChI=1S/C18H10ClF4N3O3/c19-12-8-15-14(28-18(22,23)29-15)7-11(12)9-1-3-10(4-2-9)25-16(27)13-5-6-24-26(13)17(20)21/h1-8,17H,(H,25,27)
InChIKeyJVTDFRMCEHNKGJ-UHFFFAOYSA-N
XLogP5.17
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.74
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide (CID 90395923) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide is O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1)c1ccnn1C(F)F.
What is the InChIKey of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is JVTDFRMCEHNKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF4N3O3/c19-12-8-15-14(28-18(22,23)29-15)7-11(12)9-1-3-10(4-2-9)25-16(27)13-5-6-24-26(13)17(20)21/h1-8,17H,(H,25,27).
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 427.74 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 90395923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).